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Compound Detail

CHEMBL5566260

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C=CCc1ccc(OCCC)c(-c2ccc(OCCC[n+]3ccc(/C=C/c4c[nH]c5ccccc45)cc3)c(CC=C)c2)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566260
Phase Preclinical
Structure Type MOL
InChI Key KQJZYFKUMGJYDX-UHFFFAOYSA-N
Parent Compound CHEMBL6070175
Active Moiety CHEMBL6070175
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

569.8
MW (Da)
9.01
ALogP
2
HBA
1
HBD
38.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H41BrN2O2
MW 649.67
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness 0.04

Activity Summary

IC50 5 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.61 5.61 2480.0 1
L02
CHEMBL4296457
 IC50 5.58 5.58 2620.0 1
NCI-H446
CHEMBL612440
 IC50 5.54 5.54 2870.0 1
A549
CHEMBL392
 IC50 5.34 5.34 4600.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.64 23090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2480.0 nM 5.61 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38086195
L02 IC50 = 2620.0 nM 5.58 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 38086195
NCI-H446 IC50 = 2870.0 nM 5.54 Antiproliferative activity against human NCI-H446 cells assessed as reduction in... 38086195
A549 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38086195
Unchecked IC50 = 23090.0 nM 4.64 Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio... 38086195

Literature References

PubMed DOI Target Context # Activities
38086195 10.1016/j.ejmech.2023.115996 NCI-H446 31
38086195 10.1016/j.ejmech.2023.115996 ADMET 5
38086195 10.1016/j.ejmech.2023.115996 Unchecked 4
38086195 10.1016/j.ejmech.2023.115996 A549 1
38086195 10.1016/j.ejmech.2023.115996 L02 1
38086195 10.1016/j.ejmech.2023.115996 HepG2 1
38086195 10.1016/j.ejmech.2023.115996 Cell membrane 1

Data from ChEMBL 36 via Core Engine